3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione

C26H28N2O2 — CID 102472388

IUPAC3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)N1CCc3ccccc3C21
InChIInChI=1S/C26H28N2O2/c1-26(2)16-21-23(22(29)17-26)24-20-11-7-6-10-19(20)13-15-28(24)25(30)27(21)14-12-18-8-4-3-5-9-18/h3-11,24H,12-17H2,1-2H3
InChIKeyLNUYTMJXLAQSHK-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.91
Rot. Bonds3

About 3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione

3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione (PubChem CID 102472388) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione.

Molecular Properties

Compound Name3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione
PubChem CID102472388
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione
SMILESCC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)N1CCc3ccccc3C21
InChIInChI=1S/C26H28N2O2/c1-26(2)16-21-23(22(29)17-26)24-20-11-7-6-10-19(20)13-15-28(24)25(30)27(21)14-12-18-8-4-3-5-9-18/h3-11,24H,12-17H2,1-2H3
InChIKeyLNUYTMJXLAQSHK-UHFFFAOYSA-N
XLogP4.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione with MolForge

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Related Compounds

9-(5-bromo-2-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126046922
2-[4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126070216
2-[3-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126075051
(12Z)-12-(anilinomethylidene)-3,3-dimethyl-4,6,7,11b-tetrahydro-2H-isoquinolino[2,1-a]quinoline-1,13-dione
CID 10960324
N-(2,3-dimethylphenyl)-2-[2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetamide
CID 126262444
N-(3-methylphenyl)-2-[2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetamide
CID 126263889
3-[3,3,6,6-tetramethyl-1,8-dioxo-9-(2-phenylmethoxyphenyl)-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid
CID 1005261
2-[2-chloro-6-ethoxy-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126077315
9-(3-ethoxy-4-hydroxy-5-nitrophenyl)-3,3,6,6-tetramethyl-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 126037052
2-[2-bromo-6-methoxy-4-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetamide
CID 126271844
2-[4-bromo-2-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 126270246
1,3-bis(2-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 2187415

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione?
The IUPAC name of 3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione (CID 102472388) is 3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione.
What is the SMILES notation for 3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione?
The canonical SMILES for 3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione is CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C(=O)N1CCc3ccccc3C21.
What is the InChIKey of 3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione?
The InChIKey is LNUYTMJXLAQSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-26(2)16-21-23(22(29)17-26)24-20-11-7-6-10-19(20)13-15-28(24)25(30)27(21)14-12-18-8-4-3-5-9-18/h3-11,24H,12-17H2,1-2H3.
What are the key properties of 3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione?
3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione has a molecular weight of 400.52 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-(2-phenylethyl)-4,8,9,13b-tetrahydro-2H-isoquinolino[2,1-c]quinazoline-1,6-dione is sourced from PubChem (CID 102472388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).